1-(2-methyl-4-pyridinyl)but-3-en-1-one

C10H11NO — CID 106754566

IUPAC1-(2-methyl-4-pyridinyl)but-3-en-1-one
SMILESC=CCC(=O)c1ccnc(C)c1
InChIInChI=1S/C10H11NO/c1-3-4-10(12)9-5-6-11-8(2)7-9/h3,5-7H,1,4H2,2H3
InChIKeyXITFKRRKWWYOND-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.15
Rot. Bonds3

About 1-(2-methyl-4-pyridinyl)but-3-en-1-one

1-(2-methyl-4-pyridinyl)but-3-en-1-one (PubChem CID 106754566) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 1-(2-methyl-4-pyridinyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(2-methyl-4-pyridinyl)but-3-en-1-one
PubChem CID106754566
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name1-(2-methyl-4-pyridinyl)but-3-en-1-one
SMILESC=CCC(=O)c1ccnc(C)c1
InChIInChI=1S/C10H11NO/c1-3-4-10(12)9-5-6-11-8(2)7-9/h3,5-7H,1,4H2,2H3
InChIKeyXITFKRRKWWYOND-UHFFFAOYSA-N
XLogP2.15
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyl-4-pyridinyl)but-3-yn-1-one
CID 106754540
3-methylidene-1-(2-methyl-4-pyridinyl)pentan-1-one
CID 106754699
1-(4-methyl-2-pyridinyl)but-3-en-1-one
CID 63839400
1-(3-methylphenyl)but-3-en-1-one
CID 61380184
1-(2-methyl-4-pyridinyl)hexadecan-1-one
CID 142775906
2-cyclohexyl-1-(2-methyl-4-pyridinyl)ethanone
CID 106754594
1-(2-methyl-4-pyridinyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 106754677
methanol;2-methyl-4-prop-1-en-2-ylpyridine
CID 165117502
ethane;2-methyl-4-prop-1-en-2-ylpyridine
CID 166484279
(2-methyl-4-pyridinyl)-phenylmethanone
CID 12913274
N,2-dimethylpyridine-4-carboxamide;ethane
CID 143416894
dichloromethane;2-methylpyridine-4-carbohydrazide
CID 157362616

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-pyridinyl)but-3-en-1-one?
The IUPAC name of 1-(2-methyl-4-pyridinyl)but-3-en-1-one (CID 106754566) is 1-(2-methyl-4-pyridinyl)but-3-en-1-one.
What is the SMILES notation for 1-(2-methyl-4-pyridinyl)but-3-en-1-one?
The canonical SMILES for 1-(2-methyl-4-pyridinyl)but-3-en-1-one is C=CCC(=O)c1ccnc(C)c1.
What is the InChIKey of 1-(2-methyl-4-pyridinyl)but-3-en-1-one?
The InChIKey is XITFKRRKWWYOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-3-4-10(12)9-5-6-11-8(2)7-9/h3,5-7H,1,4H2,2H3.
What are the key properties of 1-(2-methyl-4-pyridinyl)but-3-en-1-one?
1-(2-methyl-4-pyridinyl)but-3-en-1-one has a molecular weight of 161.20 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-pyridinyl)but-3-en-1-one is sourced from PubChem (CID 106754566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).